MMsINC Database Search


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MMsINC code: MMs02818636

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)C1CC1)C

InChI:

InChI=1/C11H14N4O2/c1-13-7-9(12-8(13)6-4-5-6)14(2)11(17)15(3)10(7)16/h6H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.65929 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -0.98212	SlogP: 1.2985	Reactive groups: 0

Topological Properties
Globularity: 0.0474902	Sterimol/B1: 2.05657	Sterimol/B2: 2.51284	Sterimol/B3: 3.31381
Sterimol/B4: 7.52598	Sterimol/L: 12.7613

Surface and Volume Properties
Accessible surface: 439.69	Positive charged surface: 345.657	Negative charged surface: 94.0333	Volume: 218
Hydrophobic surface: 315.273	Hydrophilic surface: 124.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.